Compound Detail
CHEMBL4065446
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4065446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALPVKKZLECMFMI-JYHPUZRRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
5.03
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.4 | 4.4 | 40090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 40090.0 | nM | 4.4 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells preincubated for... | 28427811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28427811 | 10.1016/j.bmcl.2017.03.076 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine